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"results": [
{
"id": "mp-685233",
"created_at": "2022-09-04T14:40:57.039133Z",
"structure_string": "Li6 Mn20 O40\n1.0\n5.036454 -0.013397 2.913836\n1.674246 4.735483 2.899879\n-0.219059 -0.248886 29.531694\nLi Mn O\n6 20 40\ndirect\n0.142321 0.136122 0.617087 Li\n0.872406 0.873924 0.175949 Li\n0.854479 0.875152 0.379044 Li\n0.862567 0.884211 0.573802 Li\n0.883452 0.883855 0.769767 Li\n0.856994 0.872333 0.979668 Li\n0.157583 0.102484 0.227490 Mn\n0.391430 0.444982 0.043721 Mn\n0.507884 0.487387 0.107504 Mn\n0.510861 0.491679 0.201156 Mn\n0.160775 0.115808 0.421522 Mn\n0.507884 0.967206 0.107504 Mn\n0.506483 0.498478 0.302022 Mn\n0.509352 0.501707 0.397447 Mn\n0.506483 0.984931 0.302022 Mn\n0.502472 0.500710 0.500050 Mn\n0.008990 0.504359 0.696458 Mn\n0.511717 0.506829 0.594925 Mn\n0.502472 0.996566 0.500050 Mn\n0.504025 0.506113 0.696151 Mn\n0.022259 0.515197 0.889469 Mn\n0.504025 0.009108 0.696151 Mn\n0.517111 0.025816 0.888437 Mn\n0.511068 0.511320 0.793258 Mn\n0.517111 0.514887 0.888437 Mn\n0.546039 0.567540 0.963776 Mn\n0.246175 0.200482 0.065771 O\n0.279349 0.227980 0.152938 O\n0.246175 0.724490 0.065771 O\n0.703964 0.237911 0.064043 O\n0.278133 0.242358 0.252320 O\n0.286983 0.719258 0.154900 O\n0.707709 0.277858 0.156318 O\n0.701008 0.740637 0.063543 O\n0.280902 0.249231 0.344127 O\n0.278133 0.717911 0.252320 O\n0.723187 0.250694 0.255085 O\n0.707709 0.732842 0.156318 O\n0.286392 0.247889 0.447978 O\n0.283836 0.737229 0.348341 O\n0.702030 0.748903 0.260033 O\n0.702675 0.288584 0.351055 O\n0.297723 0.257686 0.537381 O\n0.286392 0.725828 0.447978 O\n0.730112 0.260717 0.449691 O\n0.702675 0.753467 0.351055 O\n0.284084 0.741307 0.546660 O\n0.262786 0.265152 0.651696 O\n0.694481 0.289132 0.551798 O\n0.703066 0.750312 0.459262 O\n0.262786 0.713580 0.651696 O\n0.273329 0.273073 0.736105 O\n0.694481 0.757397 0.551798 O\n0.712241 0.270820 0.649224 O\n0.282543 0.282240 0.843478 O\n0.299729 0.745691 0.741778 O\n0.744587 0.299399 0.741519 O\n0.741699 0.739436 0.655886 O\n0.284525 0.284170 0.929427 O\n0.282543 0.717827 0.843478 O\n0.721476 0.282857 0.842562 O\n0.744587 0.748420 0.741519 O\n0.279885 0.781698 0.931344 O\n0.772398 0.285771 0.933238 O\n0.751871 0.750416 0.849459 O\n0.772398 0.775639 0.933238 O\n",
"nsites": 66,
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"elements": [
"Li",
"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.161319927097025,
"density_atomic": 0.09289931888045404,
"volume": 710.4465435847923,
"volume_molar": 6.482438012004688,
"formula_full": "Li6 Mn20 O40",
"formula_reduced": "Li3Mn10O20",
"formula_anonymous": "A3B10C20",
"energy": -504.73360014,
"energy_per_atom": -7.64747879,
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"band_gap": 0.0,
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"total_magnetization": 63.9996337,
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"updated_at": "2021-11-28T01:35:00.635000Z",
"spacegroup": 8
},
{
"id": "mp-1036838",
"created_at": "2022-09-04T14:40:57.056253Z",
"structure_string": "Sr1 Mg30 Ni1 O32\n1.0\n8.597868 0.000000 0.000000\n0.000000 8.597868 0.000000\n0.000000 0.000000 8.587370\nSr Mg Ni O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.254740 0.244567 Mg\n0.000000 0.254740 0.755433 Mg\n0.000000 0.745260 0.244567 Mg\n0.000000 0.745260 0.755433 Mg\n0.500000 0.250221 0.249449 Mg\n0.500000 0.250221 0.750551 Mg\n0.500000 0.749779 0.249449 Mg\n0.500000 0.749779 0.750551 Mg\n0.254740 0.000000 0.244567 Mg\n0.254740 0.000000 0.755433 Mg\n0.250221 0.500000 0.249449 Mg\n0.250221 0.500000 0.750551 Mg\n0.745260 0.000000 0.244567 Mg\n0.745260 0.000000 0.755433 Mg\n0.749779 0.500000 0.249449 Mg\n0.749779 0.500000 0.750551 Mg\n0.249588 0.249588 0.000000 Mg\n0.254906 0.254906 0.500000 Mg\n0.249588 0.750412 0.000000 Mg\n0.254906 0.745094 0.500000 Mg\n0.750412 0.249588 0.000000 Mg\n0.745094 0.254906 0.500000 Mg\n0.750412 0.750412 0.000000 Mg\n0.745094 0.745094 0.500000 Mg\n0.000000 0.000000 0.000000 Ni\n0.254807 0.000000 0.000000 O\n0.269922 0.000000 0.500000 O\n0.250643 0.500000 0.000000 O\n0.253595 0.500000 0.500000 O\n0.745193 0.000000 0.000000 O\n0.730078 0.000000 0.500000 O\n0.749357 0.500000 0.000000 O\n0.746405 0.500000 0.500000 O\n0.249307 0.249307 0.250164 O\n0.249307 0.249307 0.749836 O\n0.249307 0.750693 0.250164 O\n0.249307 0.750693 0.749836 O\n0.750693 0.249307 0.250164 O\n0.750693 0.249307 0.749836 O\n0.750693 0.750693 0.250164 O\n0.750693 0.750693 0.749836 O\n0.000000 0.000000 0.230422 O\n0.000000 0.000000 0.769578 O\n0.000000 0.500000 0.246275 O\n0.000000 0.500000 0.753725 O\n0.500000 0.000000 0.246275 O\n0.500000 0.000000 0.753725 O\n0.500000 0.500000 0.249198 O\n0.500000 0.500000 0.750802 O\n0.000000 0.254807 0.000000 O\n0.000000 0.269922 0.500000 O\n0.000000 0.745193 0.000000 O\n0.000000 0.730078 0.500000 O\n0.500000 0.250643 0.000000 O\n0.500000 0.253595 0.500000 O\n0.500000 0.749357 0.000000 O\n0.500000 0.746405 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Sr",
"density": 3.629300271104951,
"density_atomic": 0.10081804042490536,
"volume": 634.8070219403897,
"volume_molar": 5.973276939939743,
"formula_full": "Sr1 Mg30 Ni1 O32",
"formula_reduced": "SrMg30NiO32",
"formula_anonymous": "ABC30D32",
"energy": -403.07160411,
"energy_per_atom": -6.29799381421875,
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"band_gap": 9.4057,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.175000Z",
"spacegroup": 123
},
{
"id": "mp-1046792",
"created_at": "2022-09-04T14:40:57.296464Z",
"structure_string": "Bi8 O12\n1.0\n1.775416 -5.889195 0.000000\n1.775416 5.889195 0.000000\n0.000000 0.000000 19.362156\nBi O\n8 12\ndirect\n0.631141 0.368859 0.044028 Bi\n0.368859 0.631141 0.955972 Bi\n0.631141 0.368859 0.455972 Bi\n0.368859 0.631141 0.544028 Bi\n0.102411 0.897589 0.644286 Bi\n0.897589 0.102411 0.355714 Bi\n0.897589 0.102411 0.144286 Bi\n0.102411 0.897589 0.855714 Bi\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.484164 0.515836 0.859631 O\n0.515836 0.484164 0.140369 O\n0.515836 0.484164 0.359631 O\n0.484164 0.515836 0.640369 O\n0.745438 0.254562 0.927686 O\n0.254562 0.745438 0.072314 O\n0.254562 0.745438 0.427686 O\n0.745438 0.254562 0.572314 O\n0.140012 0.859988 0.750000 O\n0.859988 0.140012 0.250000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "Bi-O",
"density": 7.643935586008262,
"density_atomic": 0.04939582245994048,
"volume": 404.8925395709283,
"volume_molar": 12.19159932985,
"formula_full": "Bi8 O12",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -119.74586026,
"energy_per_atom": -5.987293013,
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"updated_at": "2021-11-28T01:35:21.883000Z",
"spacegroup": 63
},
{
"id": "mp-557799",
"created_at": "2022-09-04T14:40:56.976352Z",
"structure_string": "As4 Pb2 Xe6 F36\n1.0\n6.316771 6.283615 0.000000\n-6.316771 6.283615 0.000000\n0.000000 1.705093 11.209709\nAs Pb Xe F\n4 2 6 36\ndirect\n0.200010 0.200010 0.398352 As\n0.500000 0.000000 0.000000 As\n0.799990 0.799990 0.601648 As\n0.000000 0.500000 0.000000 As\n0.286358 0.286358 0.721416 Pb\n0.713642 0.713642 0.278584 Pb\n0.204702 0.683495 0.335858 Xe\n0.000000 0.000000 0.000000 Xe\n0.795298 0.316505 0.664142 Xe\n0.316505 0.795298 0.664142 Xe\n0.683495 0.204702 0.335858 Xe\n0.500000 0.500000 0.000000 Xe\n0.569306 0.281860 0.636705 F\n0.031743 0.641831 0.879091 F\n0.095350 0.095350 0.312089 F\n0.690773 0.690773 0.509551 F\n0.968257 0.358169 0.120909 F\n0.299995 0.299995 0.271336 F\n0.061340 0.341353 0.401950 F\n0.309227 0.309227 0.490449 F\n0.641831 0.031743 0.879091 F\n0.700005 0.700005 0.728664 F\n0.861920 0.413236 0.927312 F\n0.413236 0.861920 0.927312 F\n0.586764 0.138080 0.072688 F\n0.910359 0.910359 0.169970 F\n0.430694 0.718140 0.363295 F\n0.855999 0.612944 0.069926 F\n0.904650 0.904650 0.687911 F\n0.612944 0.855999 0.069926 F\n0.890243 0.890243 0.465234 F\n0.281860 0.569306 0.636705 F\n0.355986 0.020683 0.685519 F\n0.938660 0.658647 0.598050 F\n0.138080 0.586764 0.072688 F\n0.460848 0.460848 0.827388 F\n0.358169 0.968257 0.120909 F\n0.718140 0.430694 0.363295 F\n0.658647 0.938660 0.598050 F\n0.387056 0.144001 0.930074 F\n0.109757 0.109757 0.534766 F\n0.089641 0.089641 0.830030 F\n0.644014 0.979317 0.314481 F\n0.144001 0.387056 0.930074 F\n0.979317 0.644014 0.314481 F\n0.539152 0.539152 0.172612 F\n0.341353 0.061340 0.401950 F\n0.020683 0.355986 0.685519 F\n",
"nsites": 48,
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"elements": [
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],
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"volume": 889.8750592652611,
"volume_molar": 11.16448513689322,
"formula_full": "As4 Pb2 Xe6 F36",
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"updated_at": "2021-11-28T01:35:01.084000Z",
"spacegroup": 12
},
{
"id": "mp-1213733",
"created_at": "2022-09-04T14:40:56.988709Z",
"structure_string": "Cr1 Mo1 O4\n1.0\n0.000000 -3.130970 0.000000\n4.623256 0.000000 -0.122758\n0.022576 0.000000 4.633814\nCr Mo O\n1 1 4\ndirect\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Mo\n0.500000 0.700518 0.199483 O\n0.500000 0.299482 0.800517 O\n0.000000 0.196556 0.304723 O\n0.000000 0.803444 0.695277 O\n",
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"volume": 67.08441295553504,
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"formula_full": "Cr1 Mo1 O4",
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"spacegroup": 65
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{
"id": "mp-625803",
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"structure_string": "Sr2 H32 O20\n1.0\n6.342608 0.000000 0.000000\n0.000000 6.340569 0.000000\n0.000000 0.021961 11.161829\nSr H O\n2 32 20\ndirect\n0.006327 0.000765 0.253514 Sr\n0.993673 0.000765 0.753514 Sr\n0.451088 0.035701 0.374630 H\n0.389594 0.278873 0.356281 H\n0.607481 0.723873 0.355706 H\n0.688028 0.859827 0.467231 H\n0.278412 0.609673 0.355777 H\n0.035492 0.551456 0.374566 H\n0.723095 0.391351 0.356078 H\n0.860358 0.312665 0.467322 H\n0.392519 0.723873 0.855706 H\n0.311972 0.859827 0.967231 H\n0.548912 0.035701 0.874630 H\n0.610406 0.278873 0.856281 H\n0.276905 0.391351 0.856078 H\n0.139642 0.312665 0.967322 H\n0.721588 0.609673 0.855777 H\n0.964508 0.551456 0.874566 H\n0.610016 0.721375 0.646332 H\n0.547101 0.962001 0.627234 H\n0.385564 0.265215 0.655794 H\n0.314079 0.143554 0.537188 H\n0.720109 0.389116 0.646190 H\n0.961499 0.450441 0.627348 H\n0.263487 0.613716 0.655955 H\n0.142499 0.685811 0.537284 H\n0.614436 0.265215 0.155794 H\n0.685921 0.143554 0.037188 H\n0.452899 0.962001 0.127234 H\n0.389984 0.721375 0.146332 H\n0.736513 0.613716 0.155955 H\n0.857501 0.685811 0.037284 H\n0.038501 0.450441 0.127348 H\n0.279891 0.389116 0.146190 H\n0.494545 0.500343 0.321033 O\n0.505455 0.500343 0.821033 O\n0.497143 0.497715 0.686889 O\n0.502857 0.497715 0.186889 O\n0.329003 0.135653 0.381880 O\n0.670418 0.866761 0.377799 O\n0.136554 0.672338 0.382440 O\n0.867036 0.330762 0.377835 O\n0.329582 0.866761 0.877799 O\n0.670997 0.135653 0.881880 O\n0.132964 0.330762 0.877835 O\n0.863446 0.672338 0.882440 O\n0.671038 0.864042 0.621431 O\n0.326983 0.125358 0.626906 O\n0.862364 0.327324 0.620909 O\n0.122927 0.669654 0.626866 O\n0.673017 0.125358 0.126906 O\n0.328962 0.864042 0.121431 O\n0.877073 0.669654 0.126866 O\n0.137636 0.327324 0.120909 O\n",
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"density": 1.9513058146021145,
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"volume": 448.8812538848657,
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"formula_full": "Sr2 H32 O20",
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"formula_anonymous": "AB10C16",
"energy": -286.58649599,
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"spacegroup": 7
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{
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{
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}